ACCESSION: MSBNK-Univ_Connecticut-CO000223
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.20932
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-23-7 80562-38-5
CH$LINK: CHEBI 17650
CH$LINK: CHEMSPIDER 5551
CH$LINK: COMPTOX DTXSID7020714
CH$LINK: HMDB HMDB00063
CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG C00735
CH$LINK: LIPIDMAPS LMST02030001
CH$LINK: NIKKAJI J1.908I
CH$LINK: PUBCHEM CID:5754

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 363.21726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dj-1940000000-d06af6e6452005f3450c
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  67.0536 269.319 27
  69.0337 192.38 19
  69.0686 246.123 25
  71.0488 142.92 14
  77.0384 135.367 14
  79.0539 493.931 49
  81.0703 700.27 70
  83.0502 541.807 54
  91.0544 679.029 68
  93.0701 1185.772 118
  95.0514 123.972 12
  95.086 704.316 70
  97.0651 2762.98 276
  99.0451 335.3 33
  103.0475 137.626 14
  105.0703 1607.889 161
  107.0497 269.656 27
  107.0861 1043.83 104
  109.0655 1812.205 181
  109.1023 192.111 19
  111.0815 205.664 21
  115.0549 133.581 13
  117.0714 679.703 68
  119.0855 1658.125 166
  121.0653 10000 999
  121.103 401.214 40
  123.08 2421.78 242
  125.0604 158.53 16
  128.0625 165.341 17
  129.07 778.827 78
  130.0798 104.45 10
  131.086 1501.349 150
  133.0652 421.78 42
  133.1023 1217.127 122
  135.0811 1478.422 148
  135.119 381.996 38
  137.0588 141.942 14
  137.0956 345.583 35
  139.0776 120.364 12
  141.0706 654.754 65
  142.0798 247.303 25
  143.0863 1817.599 182
  144.0926 116.689 12
  145.0636 380.984 38
  145.1013 2837.154 283
  146.1109 214.599 21
  147.0799 1014.16 101
  147.1173 2694.201 269
  149.096 714.43 71
  149.1342 374.579 37
  151.0775 226.028 23
  153.08 165.105 16
  154.0777 168.881 17
  155.0857 984.491 98
  157.1015 2039.11 204
  159.0796 934.929 93
  159.1176 1971.342 197
  161.096 1161.16 116
  161.1337 485.502 49
  163.112 1907.957 191
  165.08 201.517 20
  167.0853 418.746 42
  168.094 159.609 16
  169.1022 1817.262 182
  171.0809 489.211 49
  171.1177 1550.236 155
  172.1244 288.065 29
  173.0958 1455.496 145
  173.1327 850.978 85
  174.1033 118.409 12
  175.1125 1276.467 128
  177.1271 356.372 36
  179.0874 324.545 32
  180.0945 127.647 13
  181.1018 742.077 74
  182.1105 102.158 10
  183.1175 1674.309 167
  185.0964 793.999 79
  185.1313 1315.239 131
  187.1129 1497.977 150
  187.1504 174.815 17
  189.1281 710.722 71
  191.1045 153.945 15
  193.1044 435.604 44
  194.1069 126.837 13
  195.1174 916.049 92
  196.1256 116.554 12
  197.0961 364.801 36
  197.1351 984.828 98
  199.1126 586.649 59
  199.1478 544.504 54
  201.1276 603.844 60
  203.109 169.757 17
  203.142 112.677 11
  205.1132 335.502 34
  207.118 668.24 67
  208.1252 162.003 16
  209.1333 1329.4 133
  210.1404 173.264 17
  211.1129 507.755 51
  211.1495 713.756 71
  212.1311 177.613 18
  213.1276 1022.252 102
  213.1693 111.227 11
  215.1429 523.938 52
  217.1151 175.893 18
  219.1212 242.684 24
  220.1263 118.24 12
  221.1324 633.176 63
  223.1099 249.123 25
  223.1469 1165.88 116
  225.1284 1490.223 149
  225.1655 528.995 53
  226.1358 177.411 18
  227.143 777.815 78
  227.1805 100.202 10
  228.1496 167.667 17
  229.1552 288.604 29
  231.1295 234.491 23
  233.1362 236.615 24
  234.1342 157.788 16
  235.1088 102.394 10
  235.1468 358.732 36
  237.1323 288.166 29
  237.168 120.196 12
  239.1436 1475.725 147
  241.1585 1706.676 170
  242.1665 162.913 16
  243.1283 110.081 11
  243.1752 649.022 65
  245.143 132.131 13
  247.1474 217.465 22
  248.1593 122.353 12
  249.1624 809.508 81
  250.171 134.626 13
  251.1551 1201.281 120
  252.147 169.96 17
  253.1583 986.851 99
  254.1616 103.506 10
  255.1703 208.361 21
  258.1437 103.338 10
  261.1617 200.034 20
  263.1366 144.774 14
  263.1747 400.539 40
  265.158 355.024 35
  266.1678 249.663 25
  267.173 1602.495 160
  268.1828 848.281 85
  269.1878 1470.668 147
  271.1656 170.87 17
  273.1651 173.668 17
  276.15 171.207 17
  279.174 337.053 34
  281.1844 971.005 97
  285.1803 181.254 18
  286.1905 254.383 25
  291.1745 466.622 47
  294.1596 156.608 16
  297.1858 821.308 82
  299.1991 169.454 17
  309.1849 936.952 94
  312.17 205.024 20
  315.1949 108.53 11
  327.195 652.394 65
  345.2094 135.367 14
  363.2187 152.798 15
//